Cholesky decomposition failed. Matrix ill conditioned ?

[SANJAY KUMAR]

Hi CP2K forum,

I'm trying to optimize a composite with CELLOPT and I'm getting the following error " Cholesky decomposition failed. Matrix ill conditioned ?" can anyone help me out here ?.. I'm enclosing input and output here 

                                                           thanks in advance 

 

                                                    

[Jürg Hutter]

Hi

your SCF calculation never converged. The error you see follows from there.
First try to get a converged wavefunction before starting an optimization
of geometry and cell.

Additional hint: use MOLOPT-SR basis sets also for the lighter elements, it will
speed up the calculation

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of SANJAY KUMAR <msanjay...@gmail.com>
Sent: Friday, November 17, 2023 4:38 AM
To: cp2k
Subject: [CP2K:19524] Cholesky decomposition failed. Matrix ill conditioned ?

Hi CP2K forum,
I'm trying to optimize a composite with CELLOPT and I'm getting the following error " Cholesky decomposition failed. Matrix ill conditioned ?" can anyone help me out here ?.. I'm enclosing input and output here

thanks in advance

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